sulfuric acid methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

• ChemBase编号: 223810
• 分子式: C43H57N5O11S
• 平均质量: 852.00458
• 单一同位素质量: 851.37752867
• SMILES: [C@@]1(c2c(c3c([nH]2)cccc3)CCN2C[C@](C[C@H](C1)C2)(O)CC)(c1cc2[C@@]34[C@H]([C@]([C@@H]([C@]5([C@@H]3N(CC4)CC=C5)CC)O)(C(=O)N)O)N(c2cc1OC)C)C(=O)OC.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)N)O)(CC)C=CC1
• InChI: InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25?,34-,35+,36+,39-,40+,41+,42-,43-;/m0./s1
• InChIKey: COFJBSXICYYSKG-AMLIATPZSA-N

名称和登记号

名称

• IUPAC标准名: sulfuric acid methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^4,^1^2.0^5,^1^0]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
• IUPAC传统名: sulfuric acid; vindesine

登记号

• PubChem SID: 164279720
• PubChem CID: 43116

理论计算性质

• Acid pKa: 11.342998
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -2.6965613
• LogD (pH = 7.4): 0.8213256
• Log P: 2.7891831
• 摩尔折射率: 210.3222 cm^3
• 极化性: 82.5302 Å^3
• 极化表面积: 164.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: H2SO4
• 分类: Rare Genuine Natural Compounds